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Title: A DFT study on the adsorption of CO and CO{sub 2} molecules on Pt{sub 4} and Ir{sub 4} clusters

We analyze the electronic structure and adsorption binding energy of CO and CO{sub 2} molecules adsorbed on Ir{sub 4} and Pt{sub 4} clusters by using Density functional theory (DFT). It is found that the Ir{sub 4} cluster has more adsorption binding energy than Pt{sub 4} cluster. We show that the Ir and Ir - supported materials are good catalytic materials and could be useful for gas sensor applications.
Authors:
; ; ; ; ;  [1]
  1. Smart Materials Lab, Department of Physics, Thiagarajar college of Engineering, Madurai – 625005 (India)
Publication Date:
OSTI Identifier:
22490303
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; ATOMIC CLUSTERS; BINDING ENERGY; CARBON DIOXIDE; CARBON MONOXIDE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; IRIDIUM; MOLECULES; PLATINUM